3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C16H17N3OS2 — CID 3143569

IUPAC3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2cccs2)CC1c1ccc(OC)cc1
InChIInChI=1S/C16H17N3OS2/c1-17-16(21)19-14(11-5-7-12(20-2)8-6-11)10-13(18-19)15-4-3-9-22-15/h3-9,14H,10H2,1-2H3,(H,17,21)
InChIKeyKAIGXYMAGIGGEG-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.41
Rot. Bonds3

About 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3143569) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3143569
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2cccs2)CC1c1ccc(OC)cc1
InChIInChI=1S/C16H17N3OS2/c1-17-16(21)19-14(11-5-7-12(20-2)8-6-11)10-13(18-19)15-4-3-9-22-15/h3-9,14H,10H2,1-2H3,(H,17,21)
InChIKeyKAIGXYMAGIGGEG-UHFFFAOYSA-N
XLogP3.41
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 1291178
5-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7462966
[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 5270937
[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate
CID 45356677
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072469
2-(4-chlorophenyl)sulfanyl-1-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072468
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
4-(4-methoxyphenyl)-2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 35413044

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 3143569) is 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2cccs2)CC1c1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is KAIGXYMAGIGGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-17-16(21)19-14(11-5-7-12(20-2)8-6-11)10-13(18-19)15-4-3-9-22-15/h3-9,14H,10H2,1-2H3,(H,17,21).
What are the key properties of 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 331.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3143569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).